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Geometry for C4H5N (Pyrrole) 1A1 C2V

1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N

TPSSh/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.1408   1.1408 0.0000 0.0000
H2 0.0000 0.0000 2.1852   2.1852 0.0000 0.0000
C3 0.0000 1.1478 0.3266   0.3266 1.1478 0.0000
C4 0.0000 -1.1478 0.3266   0.3266 -1.1478 0.0000
C5 0.0000 0.7179 -0.9910   -0.9910 0.7179 0.0000
C6 0.0000 -0.7179 -0.9910   -0.9910 -0.7179 0.0000
H7 0.0000 2.1479 0.7718   0.7718 2.1479 0.0000
H8 0.0000 -2.1479 0.7718   0.7718 -2.1479 0.0000
H9 0.0000 1.3664 -1.8713   -1.8713 1.3664 0.0000
H10 0.0000 -1.3664 -1.8713   -1.8713 -1.3664 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 C4 C5 C6 H7 H8 H9 H10
N1 1.0444 1.4073 1.4073 2.2494 2.2494 2.1793 2.1793 3.3075 3.3075
H2 1.0444 2.1845 2.1845 3.2563 3.2563 2.5712 2.5712 4.2805 4.2805
C3 1.4073 2.1845 2.2957 1.3860 2.2841 1.0946 3.3256 2.2088 3.3395
C4 1.4073 2.1845 2.2957 2.2841 1.3860 3.3256 1.0946 3.3395 2.2088
C5 2.2494 3.2563 1.3860 2.2841 1.4358 2.2698 3.3645 1.0934 2.2626
C6 2.2494 3.2563 2.2841 1.3860 1.4358 3.3645 2.2698 2.2626 1.0934
H7 2.1793 2.5712 1.0946 3.3256 2.2698 3.3645 4.2957 2.7562 4.3973
H8 2.1793 2.5712 3.3256 1.0946 3.3645 2.2698 4.2957 4.3973 2.7562
H9 3.3075 4.2805 2.2088 3.3395 1.0934 2.2626 2.7562 4.3973 2.7328
H10 3.3075 4.2805 3.3395 2.2088 2.2626 1.0934 4.3973 2.7562 2.7328
Maximum atom distance is 4.3973Å between atoms H7 and H10.
picture of Pyrrole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C5 107.275 N1 C4 C6 107.275
C3 N1 C4 109.305 C3 C5 C6 108.072
C4 C6 C5 108.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 120.658 N1 C4 H8 120.658
H2 N1 C3 125.347 H2 N1 C4 125.347
C3 C5 H9 125.550 C4 C6 H10 125.550
C5 C3 H7 132.067 C5 C6 H10 126.377
C6 C4 H8 132.067 C6 C5 H9 126.377

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.